2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 676756
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c([nH]nc1)C1CCN(CC(=O)O)CC1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-12-4-2-3-5-14(12)15-10-18-19-17(15)13-6-8-20(9-7-13)11-16(21)22/h2-5,10,13H,6-9,11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: MWTCPFIBOTZBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}acetic acid
• 别名: {4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2116303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48421738
• LogD (pH = 7.4): -0.48565397
• Log P: -0.4841198
• 摩尔折射率: 86.6776 cm^3
• 极化性: 33.970158 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4